methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate

C33H33N7O4 — CID 155090418

IUPACmethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(-n6nccn6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H33N7O4/c1-42-33(41)25-7-10-29-30(19-25)39(20-27-13-18-43-27)31(36-29)21-38-16-11-24(12-17-38)28-3-2-4-32(37-28)44-22-23-5-8-26(9-6-23)40-34-14-15-35-40/h2-11,14-15,19,27H,12-13,16-18,20-22H2,1H3/t27-/m0/s1
InChIKeyWMPWEFUOQGTNKC-MHZLTWQESA-N
MW591.67 g/mol
LogP4.46
Rot. Bonds10

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155090418) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155090418
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(-n6nccn6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H33N7O4/c1-42-33(41)25-7-10-29-30(19-25)39(20-27-13-18-43-27)31(36-29)21-38-16-11-24(12-17-38)28-3-2-4-32(37-28)44-22-23-5-8-26(9-6-23)40-34-14-15-35-40/h2-11,14-15,19,27H,12-13,16-18,20-22H2,1H3/t27-/m0/s1
InChIKeyWMPWEFUOQGTNKC-MHZLTWQESA-N
XLogP4.46
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[6-[(4-acetyl-3-methoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167015931
methyl 2-[[4-[6-(1,3-benzoxazol-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175922175
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016021
methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 151312367
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 152664367
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090403
2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129295
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155612976
methyl 2-[[4-[6-[(2-methylquinolin-6-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167021009
methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 163230717
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate (CID 155090418) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(-n6nccn6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is WMPWEFUOQGTNKC-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33N7O4/c1-42-33(41)25-7-10-29-30(19-25)39(20-27-13-18-43-27)31(36-29)21-38-16-11-24(12-17-38)28-3-2-4-32(37-28)44-22-23-5-8-26(9-6-23)40-34-14-15-35-40/h2-11,14-15,19,27H,12-13,16-18,20-22H2,1H3/t27-/m0/s1.
What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate?
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 591.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-[[4-(triazol-2-yl)phenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).